The convergence should be better with a newer wien2k version.
And: maybe -cc 0.00001 is too ambitious ? What can you get so far (grep :DIS case.scf) and is your gap stable: grep :GAP case.scf ? Am 06.12.2014 10:20, schrieb Qasim Mahmood:
Dear F. Tran and P. Bala I am using charge criteria (runsp_lapw -cc 0.00001 -in1new 2 -i 200). The Wien2k 11 version I am using. So please any idea? we are doing calculations of transition metal doped aloys. Thank you */ Mr.Qasim Mahmood /* */Ph.D Schollar, PU,Lahore,Pakistan/* _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
